(2S)-3-[3,4-di(propanoyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid

C25H29NO9 — CID 66949423

IUPAC(2S)-3-[3,4-di(propanoyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid
SMILESCCC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)Oc2ccccc2)C(=O)O)cc1OC(=O)CC
InChIInChI=1S/C25H29NO9/c1-4-22(27)34-20-12-11-17(14-21(20)35-23(28)5-2)13-19(24(29)30)26-15-16(3)32-25(31)33-18-9-7-6-8-10-18/h6-12,14,16,19,26H,4-5,13,15H2,1-3H3,(H,29,30)/t16?,19-/m0/s1
InChIKeyVNVGKDDKACLJJX-CVMIBEPCSA-N
MW487.51 g/mol
LogP3.51
Rot. Bonds12

About (2S)-3-[3,4-di(propanoyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid

(2S)-3-[3,4-di(propanoyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid (PubChem CID 66949423) has the molecular formula C25H29NO9 and a molecular weight of 487.51 g/mol. Its IUPAC name is (2S)-3-[3,4-di(propanoyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3,4-di(propanoyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid
PubChem CID66949423
Molecular FormulaC25H29NO9
Molecular Weight487.51 g/mol
Exact Mass487.18
IUPAC Name(2S)-3-[3,4-di(propanoyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid
SMILESCCC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)Oc2ccccc2)C(=O)O)cc1OC(=O)CC
InChIInChI=1S/C25H29NO9/c1-4-22(27)34-20-12-11-17(14-21(20)35-23(28)5-2)13-19(24(29)30)26-15-16(3)32-25(31)33-18-9-7-6-8-10-18/h6-12,14,16,19,26H,4-5,13,15H2,1-3H3,(H,29,30)/t16?,19-/m0/s1
InChIKeyVNVGKDDKACLJJX-CVMIBEPCSA-N
XLogP3.51
TPSA137.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(3,4-diacetyloxyphenyl)-2-(2-phenoxycarbonyloxypropylamino)propanoic acid
CID 66946941
(2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid
CID 66948227
(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-2-(2-propanoyloxypropylamino)propanoic acid
CID 66945568
(2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoic acid
CID 66944012
(2S)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-2-(2-butan-2-yloxycarbonyloxypropylamino)propanoic acid
CID 66947453
(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(2-ethoxycarbonyloxypropylamino)propanoic acid
CID 66948060
(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(2-propoxycarbonyloxypropylamino)propanoic acid
CID 66944313
(2S)-2-(2-benzoyloxypropylamino)-3-[3,4-bis(3-methylpentanoyloxy)phenyl]propanoic acid
CID 66944395
(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoic acid
CID 66947967
(2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid
CID 66943515
(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylpropanoyloxy)propylamino]propanoic acid
CID 66947755
(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-2-[2-(3-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid
CID 66949381

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-di(propanoyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid?
The IUPAC name of (2S)-3-[3,4-di(propanoyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid (CID 66949423) is (2S)-3-[3,4-di(propanoyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[3,4-di(propanoyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid?
The canonical SMILES for (2S)-3-[3,4-di(propanoyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid is CCC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)Oc2ccccc2)C(=O)O)cc1OC(=O)CC.
What is the InChIKey of (2S)-3-[3,4-di(propanoyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid?
The InChIKey is VNVGKDDKACLJJX-CVMIBEPCSA-N. The full InChI is InChI=1S/C25H29NO9/c1-4-22(27)34-20-12-11-17(14-21(20)35-23(28)5-2)13-19(24(29)30)26-15-16(3)32-25(31)33-18-9-7-6-8-10-18/h6-12,14,16,19,26H,4-5,13,15H2,1-3H3,(H,29,30)/t16?,19-/m0/s1.
What are the key properties of (2S)-3-[3,4-di(propanoyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid?
(2S)-3-[3,4-di(propanoyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid has a molecular weight of 487.51 g/mol, XLogP of 3.51, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3,4-di(propanoyloxy)phenyl]-2-(2-phenoxycarbonyloxypropylamino)propanoic acid is sourced from PubChem (CID 66949423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).